2-[3-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol

C22H26FN7O — CID 157021464

IUPAC2-[3-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCN(c1ncc(-c2ccc(-c3cnn(C)c3)cc2O)nn1)[C@@H]1C[C@H]2CCC[C@H](N2)[C@@H]1F
InChIInChI=1S/C22H26FN7O/c1-29-12-14(10-25-29)13-6-7-16(20(31)8-13)18-11-24-22(28-27-18)30(2)19-9-15-4-3-5-17(26-15)21(19)23/h6-8,10-12,15,17,19,21,26,31H,3-5,9H2,1-2H3/t15-,17+,19-,21+/m1/s1
InChIKeyWIBFVEIIXKAMQI-GRVMKYMCSA-N
MW423.50 g/mol
LogP2.70
Rot. Bonds4

About 2-[3-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[3-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 157021464) has the molecular formula C22H26FN7O and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-[3-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID157021464
Molecular FormulaC22H26FN7O
Molecular Weight423.50 g/mol
Exact Mass423.22
IUPAC Name2-[3-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCN(c1ncc(-c2ccc(-c3cnn(C)c3)cc2O)nn1)[C@@H]1C[C@H]2CCC[C@H](N2)[C@@H]1F
InChIInChI=1S/C22H26FN7O/c1-29-12-14(10-25-29)13-6-7-16(20(31)8-13)18-11-24-22(28-27-18)30(2)19-9-15-4-3-5-17(26-15)21(19)23/h6-8,10-12,15,17,19,21,26,31H,3-5,9H2,1-2H3/t15-,17+,19-,21+/m1/s1
InChIKeyWIBFVEIIXKAMQI-GRVMKYMCSA-N
XLogP2.70
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol with MolForge

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Related Compounds

2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154677055
2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162643488
2-[5-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162644432
2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162649981
4-fluoro-2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162650837
2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 162644974
2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol
CID 137464784
US11208399, Example 43
CID 155284538
2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155772509
5-(2-methylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 156887391
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
CID 156887462
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol
CID 156887473

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 157021464) is 2-[3-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol is CN(c1ncc(-c2ccc(-c3cnn(C)c3)cc2O)nn1)[C@@H]1C[C@H]2CCC[C@H](N2)[C@@H]1F.
What is the InChIKey of 2-[3-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is WIBFVEIIXKAMQI-GRVMKYMCSA-N. The full InChI is InChI=1S/C22H26FN7O/c1-29-12-14(10-25-29)13-6-7-16(20(31)8-13)18-11-24-22(28-27-18)30(2)19-9-15-4-3-5-17(26-15)21(19)23/h6-8,10-12,15,17,19,21,26,31H,3-5,9H2,1-2H3/t15-,17+,19-,21+/m1/s1.
What are the key properties of 2-[3-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[3-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 423.50 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 157021464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).